Course/Event Essentials
Event/Course Start
Event/Course End
Event/Course Format
Online
Live (synchronous)
Primary Event/Course URL
Training Content and Scope
Scientific Domain
Technical Domain
Level of Instruction
Beginner
Intermediate
Sector of the Target Audience
Research and Academia
HPC Profile of Target Audience
Application Users
Language of Instruction
Other Information
Organiser
Supporting Project(s)
BioExcel-2
Event/Course Description
The school will include lectures and hands-on sessions on the following topics:
- Molecular Dynamics simulations
- Biomolecular Docking
- Free energy calculations
- Advanced sampling methods (Metadynamics)
- BioExcel Building Blocks (BioBB)
- Quantum mechanics/molecular mechanics (QM/MM)
During the hands-on computer practicals you will make use of the BioExcel flagship software and tools: e.g. GROMACS, HADDOCK, PMX, BioBB, and CP2K. The trainers, developers and/or experts in the use of the software, will provide guidance and support.